methyl 2-[10-(2-methoxy-2-oxoethyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-3-yl]acetate

C16H14N6O4 — CID 1480887

IUPACmethyl 2-[10-(2-methoxy-2-oxoethyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-3-yl]acetate
SMILESCOC(=O)Cc1nnc2c3nnc(CC(=O)OC)n3c3ccccc3n12
InChIInChI=1S/C16H14N6O4/c1-25-13(23)7-11-17-19-15-16-20-18-12(8-14(24)26-2)22(16)10-6-4-3-5-9(10)21(11)15/h3-6H,7-8H2,1-2H3
InChIKeyLQXDABYNVGAVRE-UHFFFAOYSA-N
MW354.33 g/mol
LogP0.36
Rot. Bonds4

About methyl 2-[10-(2-methoxy-2-oxoethyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-3-yl]acetate

methyl 2-[10-(2-methoxy-2-oxoethyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-3-yl]acetate (PubChem CID 1480887) has the molecular formula C16H14N6O4 and a molecular weight of 354.33 g/mol. Its IUPAC name is methyl 2-[10-(2-methoxy-2-oxoethyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[10-(2-methoxy-2-oxoethyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-3-yl]acetate
PubChem CID1480887
Molecular FormulaC16H14N6O4
Molecular Weight354.33 g/mol
Exact Mass354.11
IUPAC Namemethyl 2-[10-(2-methoxy-2-oxoethyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-3-yl]acetate
SMILESCOC(=O)Cc1nnc2c3nnc(CC(=O)OC)n3c3ccccc3n12
InChIInChI=1S/C16H14N6O4/c1-25-13(23)7-11-17-19-15-16-20-18-12(8-14(24)26-2)22(16)10-6-4-3-5-9(10)21(11)15/h3-6H,7-8H2,1-2H3
InChIKeyLQXDABYNVGAVRE-UHFFFAOYSA-N
XLogP0.36
TPSA112.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[10-(2-methoxy-2-oxoethyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[10-(2-methoxy-2-oxoethyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-3-yl]acetate?
The IUPAC name of methyl 2-[10-(2-methoxy-2-oxoethyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-3-yl]acetate (CID 1480887) is methyl 2-[10-(2-methoxy-2-oxoethyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-3-yl]acetate.
What is the SMILES notation for methyl 2-[10-(2-methoxy-2-oxoethyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-3-yl]acetate?
The canonical SMILES for methyl 2-[10-(2-methoxy-2-oxoethyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-3-yl]acetate is COC(=O)Cc1nnc2c3nnc(CC(=O)OC)n3c3ccccc3n12.
What is the InChIKey of methyl 2-[10-(2-methoxy-2-oxoethyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-3-yl]acetate?
The InChIKey is LQXDABYNVGAVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O4/c1-25-13(23)7-11-17-19-15-16-20-18-12(8-14(24)26-2)22(16)10-6-4-3-5-9(10)21(11)15/h3-6H,7-8H2,1-2H3.
What are the key properties of methyl 2-[10-(2-methoxy-2-oxoethyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-3-yl]acetate?
methyl 2-[10-(2-methoxy-2-oxoethyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-3-yl]acetate has a molecular weight of 354.33 g/mol, XLogP of 0.36, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[10-(2-methoxy-2-oxoethyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-3-yl]acetate is sourced from PubChem (CID 1480887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).